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isayevlab / Auto3D_pkg

Auto3D generates low-energy conformers from SMILES/SDF
MIT License
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Typo in output #53

Closed OlgaGKononova closed 1 year ago

OlgaGKononova commented 1 year ago

Hi there. Little typo in the output print-out: "select"

Optimization finished at step 2343:   Total 3D structures: 2290  Converged: 2245   Dropped(Oscillating): 45    Active: 0
Begin to slelect structures that satisfy the requirements...
Energy unit: Hartree if implicit.
LiuCMU commented 1 year ago

nice catch! We will fix it, thank you!

LiuCMU commented 1 year ago

We have fixed this as well as a few other typos. The new documentation is available at https://auto3d.readthedocs.io/en/latest/.

Please let us know if you have any suggestions. Thanks!